Gaussian 09 GINC-KIMIK2031 CBGUSER 000198988 EM64L-G09RevD.01 2-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 292.2074999999998 0 1 AuxInfo=1/0/N:23,15,18,22,21,7,8,9,10,14,11,20,19,12,17,16,13,6,5,3,4,2,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,10.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2/rA:43OONNN2N2CCCCCC3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3;s4s7;s4s8;s3;s11;s4s5s6;s12;s12;s1s14;s2s16;s15s17;s5;s1s2;s6;s19s21;s19;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s18;s20;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8390.inp" -scrdir="/scratch/" chk=000198988.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000198988 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 14 14 15 15 16 17 18 19 19 20 20 21 21 22 23 23 23 16 20 17 20 7 8 11 9 10 13 13 19 13 21 9 24 25 10 26 27 28 29 30 31 12 32 33 14 15 16 34 18 35 17 18 36 22 23 37 38 22 39 40 41 42 43 1.3896 1.4654 1.3906 1.465 1.5009 1.5018 1.5015 1.4923 1.4918 1.4022 1.39 1.3589 1.3913 1.3545 1.5414 1.1111 1.1131 1.5424 1.1115 1.1116 1.1139 1.1146 1.1147 1.114 1.511 1.1171 1.1129 1.4208 1.3957 1.3744 1.0893 1.4149 1.0892 1.4274 1.3756 1.0856 1.4109 1.4915 1.0977 1.0978 1.3996 1.0977 1.0823 1.1001 1.0993 1.103 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 16 17 7 7 8 9 9 10 13 13 3 3 3 9 9 24 3 3 3 10 10 26 4 4 4 7 7 28 4 4 4 8 8 30 3 3 3 12 12 32 11 11 14 4 4 5 12 12 16 12 12 18 1 1 14 2 2 16 15 15 17 5 5 22 1 1 1 2 2 37 6 6 22 19 19 21 19 19 19 41 41 42 1 2 3 3 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 20 20 8 11 11 10 13 13 19 21 9 24 25 24 25 25 10 26 27 26 27 27 7 28 29 28 29 29 8 30 31 30 31 31 12 32 33 32 33 33 14 15 15 5 6 6 16 34 34 18 35 35 14 17 17 16 18 18 17 36 36 22 23 23 2 37 38 37 38 38 22 39 39 21 40 40 41 42 43 42 43 43 106.063 105.9598 110.5931 110.9036 110.0483 111.1901 118.6137 118.4949 117.584 116.8384 109.4591 113.238 107.9293 109.9598 109.2115 106.9319 109.256 108.1761 113.3426 109.0761 109.7731 107.1133 111.4793 110.5416 106.857 110.3168 110.3743 107.1252 111.4891 106.8392 110.5808 110.3295 110.298 107.1582 110.6147 107.8107 112.8945 108.1273 110.8621 106.2805 118.7743 119.763 121.4434 118.0433 118.169 123.5357 116.1452 120.8737 122.9741 122.0919 120.0454 117.8627 127.9251 109.8398 122.2351 109.9515 128.0867 121.9617 116.1221 121.5461 122.3319 121.5864 117.0169 121.3956 108.1858 107.8579 107.8607 107.8897 107.8935 116.8813 122.8073 115.7506 121.4408 117.5793 121.0875 121.3327 111.0141 111.3564 112.1457 107.6499 107.0863 107.3519 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 20 20 16 16 16 20 20 17 17 17 8 8 8 11 11 11 7 7 7 11 11 11 7 7 7 8 8 8 10 10 10 13 13 13 9 9 9 13 13 13 9 9 10 10 19 19 13 13 21 21 13 13 3 3 3 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 3 3 32 32 33 33 11 11 15 15 11 11 14 14 12 12 34 34 12 12 35 35 1 1 14 14 2 2 16 16 5 5 23 23 5 5 5 22 22 22 6 6 39 39 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 19 21 21 21 21 16 16 20 20 20 17 17 20 20 20 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 19 19 13 13 21 21 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 18 18 18 18 22 22 22 22 23 23 23 23 23 23 22 22 22 22 14 17 2 37 38 16 18 1 37 38 9 24 25 9 24 25 10 26 27 10 26 27 12 32 33 12 32 33 7 28 29 7 28 29 8 30 31 8 30 31 5 6 5 6 4 6 22 23 4 5 22 39 4 28 29 4 28 29 4 28 29 4 30 31 4 30 31 4 30 31 14 15 14 15 14 15 16 34 16 34 18 35 18 35 1 17 1 17 17 36 17 36 2 18 2 18 15 36 15 36 21 40 21 40 41 42 43 41 42 43 19 40 19 40 -179.8721 0.0863 -0.0961 -116.5541 116.3679 -0.017 -179.9063 0.0695 116.5068 -116.3733 -59.2177 63.8557 -177.9764 178.403 -58.5235 59.6443 59.2891 177.9135 -63.4656 -177.8328 -59.2084 59.4125 -66.6943 175.2715 58.1869 170.6102 52.576 -64.5086 -55.1015 -178.1881 65.5732 87.4925 -35.5941 -151.8328 55.2993 -65.315 178.3966 -87.3441 152.0416 35.7533 23.1898 -162.3706 163.0648 -22.4956 171.0742 -3.044 1.1969 -179.1855 -171.133 2.9783 -1.0888 179.3247 56.7955 -179.9897 -61.796 -68.2 55.0148 173.2085 174.7561 -62.029 56.1646 -57.0831 61.4633 179.6584 -175.1451 -56.5988 61.5963 67.778 -173.6757 -55.4806 -48.1948 133.3802 69.6458 -108.7792 -174.2222 7.3529 -178.2617 2.6734 0.1356 -178.9292 178.0886 -1.8588 -0.2932 179.7594 -179.9498 0.0965 -0.9066 179.1397 0.1989 -179.8489 -179.8527 0.0995 -0.0451 179.8522 179.9161 -0.1866 179.9117 -0.04 0.0344 -179.9174 0.515 -179.7517 -179.0859 0.6475 118.0404 -122.0286 -1.7056 -62.3413 57.5898 177.9127 -0.5702 179.6972 178.9933 -0.7394 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 252 258 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 81546 LenC2= 13032 LenP2D= 40892. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 5.00D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00195 0.00480 0.00548 0.00715 0.00850 0.00877 0.01003 0.01056 0.01445 0.01504 0.01586 0.01657 0.01808 0.01853 0.01958 0.02009 0.02024 0.02031 0.02044 0.02074 0.02144 0.02167 0.02207 0.02215 0.02267 0.02620 0.03827 0.04469 0.04611 0.04878 0.05327 0.05351 0.05445 0.05993 0.06041 0.06382 0.07320 0.07330 0.07400 0.07780 0.08581 0.08734 0.08899 0.08951 0.08964 0.09848 0.09894 0.09981 0.11581 0.11841 0.12571 0.13446 0.15063 0.15626 0.15657 0.15996 0.16000 0.16001 0.16017 0.16027 0.16058 0.16283 0.18281 0.21825 0.22176 0.22408 0.22497 0.23338 0.24378 0.24550 0.24706 0.24955 0.24988 0.24995 0.25145 0.25763 0.26564 0.27174 0.28166 0.29474 0.31018 0.31167 0.31733 0.31978 0.32049 0.32115 0.32193 0.32271 0.32331 0.32414 0.32441 0.32466 0.32602 0.32875 0.33354 0.33455 0.33669 0.33748 0.33824 0.33928 0.33935 0.33943 0.34275 0.34916 0.35008 0.35363 0.35668 0.35781 0.38258 0.40510 0.41643 0.42178 0.43968 0.44789 0.45135 0.45813 0.45917 0.46967 0.48368 0.49731 0.50712 0.51306 0.54788 RFO step: Lambda=-2.29407274D-07. 1 2 0.00097935 0.00000052 0.00000995 0.00000995 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 2.68243 2.80966 2.68081 2.81208 2.80767 2.80471 2.80025 2.78614 2.78583 2.60762 2.61505 2.57374 2.61299 2.56936 2.91123 2.11616 2.08699 2.91319 2.09043 2.11629 2.07896 2.09593 2.09601 2.07915 2.88437 2.09628 2.11645 2.69627 2.67503 2.63375 2.06542 2.69076 2.07125 2.66808 2.63717 2.06521 2.68861 2.85935 2.08594 2.08634 2.66755 2.07200 2.06474 2.09017 2.08954 2.08024 1.84431 1.84116 1.93639 1.97033 1.96549 1.99998 2.14369 2.13922 2.04974 2.01996 1.92846 1.94085 1.89707 1.90484 1.90829 1.88355 1.92842 1.89826 1.94944 1.90386 1.89885 1.88405 1.92097 1.88985 1.90383 1.94184 1.90149 1.90546 1.91979 1.90369 1.88943 1.90109 1.94304 1.90641 1.97330 1.86384 1.95759 1.90578 1.90160 1.85728 2.08397 2.10069 2.09782 2.04735 2.05113 2.18470 2.04659 2.09481 2.14165 2.12837 2.08127 2.07354 2.22422 1.92551 2.13345 1.93094 2.22977 2.12243 2.03766 2.12598 2.11951 2.11618 2.04355 2.12346 1.88279 1.90291 1.90266 1.90150 1.90219 1.96989 2.15358 2.01680 2.11280 2.04218 2.12082 2.12018 1.93558 1.93770 1.91774 1.87077 1.89828 1.90264 -3.13869 0.00587 -0.01029 -2.07279 2.05290 -0.00741 -3.13908 0.01085 2.07426 -2.05264 -1.02068 1.09745 -3.11466 3.03744 -1.12760 0.94347 1.02186 3.11112 -1.09445 -3.03363 -0.94437 1.13325 -1.19447 2.99238 0.96420 2.87906 0.78273 -1.24546 -0.93990 -3.06598 1.14542 2.17628 0.05019 -2.02159 0.94043 -1.14360 3.06698 -2.17582 2.02334 -0.04927 0.01138 -3.13163 3.12555 -0.01747 3.13379 -0.00626 0.00041 -3.14058 -3.13290 0.00715 -0.00232 3.14141 0.95488 3.04976 -1.13185 -1.18445 0.91043 3.01200 3.04211 -1.14620 0.95537 -0.95733 1.12828 -3.05167 -3.04321 -0.95760 1.14564 1.18872 -3.00885 -0.90562 -0.69954 2.48259 1.37264 -1.72842 -2.88870 0.29343 -3.09783 0.06125 0.00330 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0.00014 0.00013 -0.00008 -0.00022 -0.00006 0.00011 -0.00007 0.00032 0.00000 -0.00010 -0.00023 0.00007 -0.00011 0.00037 -0.00016 -0.00005 -0.00005 0.00007 0.00010 0.00010 -0.00001 0.00010 -0.00008 0.00016 -0.00027 0.00011 0.00004 -0.00012 0.00008 0.00001 0.00009 -0.00010 -0.00008 0.00009 0.00000 0.00005 -0.00009 0.00003 0.00000 -0.00008 0.00008 -0.00008 -0.00003 0.00011 0.00013 -0.00001 -0.00001 0.00003 0.00008 -0.00020 0.00001 -0.00005 0.00004 0.00004 -0.00002 -0.00002 -0.00009 -0.00012 -0.00017 -0.00005 0.00026 0.00020 0.00025 0.00032 -0.00049 -0.00060 -0.00033 -0.00028 -0.00023 0.00047 0.00055 0.00037 -0.00057 -0.00063 -0.00068 0.00027 0.00021 0.00015 0.00061 0.00066 0.00065 -0.00021 -0.00016 -0.00017 -0.00050 -0.00046 -0.00053 0.00028 0.00032 0.00025 0.00032 0.00037 0.00015 -0.00016 -0.00011 -0.00033 -0.00020 -0.00022 -0.00048 0.00027 0.00026 -0.00001 0.00106 0.00045 0.00055 -0.00006 -0.00052 0.00013 -0.00002 0.00015 0.00035 -0.00031 0.00037 -0.00049 0.00000 -0.00025 0.00017 0.00016 -0.00009 0.00032 -0.00017 -0.00043 -0.00001 -0.00017 -0.00025 0.00019 0.00003 -0.00005 0.00039 -0.00034 -0.00042 0.00002 0.00135 0.00106 0.00124 0.00094 0.00146 0.00116 -0.00004 -0.00008 0.00026 0.00022 0.00003 0.00012 -0.00027 -0.00018 -0.00005 -0.00013 0.00000 -0.00009 0.00013 0.00008 0.00004 -0.00001 -0.00003 -0.00007 0.00004 0.00000 -0.00005 0.00000 0.00000 0.00006 0.00008 0.00012 -0.00010 -0.00006 0.00085 0.00065 0.00070 0.00103 0.00082 0.00087 -0.00028 -0.00032 0.00063 0.00059 2.68266 2.80974 2.68108 2.81210 2.80789 2.80492 2.80035 2.78621 2.78578 2.60752 2.61500 2.57370 2.61286 2.56939 2.91119 2.11620 2.08698 2.91305 2.09042 2.11633 2.07898 2.09585 2.09595 2.07921 2.88425 2.09621 2.11651 2.69627 2.67509 2.63375 2.06543 2.69067 2.07126 2.66785 2.63720 2.06519 2.68861 2.85950 2.08598 2.08640 2.66753 2.07198 2.06474 2.09013 2.08953 2.08017 1.84416 1.84103 1.93620 1.97003 1.96516 2.00024 2.14372 2.13892 2.04975 2.01987 1.92834 1.94075 1.89686 1.90492 1.90855 1.88367 1.92821 1.89808 1.94934 1.90409 1.89899 1.88418 1.92089 1.88964 1.90377 1.94195 1.90143 1.90578 1.91978 1.90360 1.88920 1.90116 1.94293 1.90679 1.97314 1.86379 1.95755 1.90585 1.90170 1.85738 2.08396 2.10079 2.09774 2.04751 2.05086 2.18481 2.04663 2.09468 2.14173 2.12838 2.08136 2.07345 2.22413 1.92560 2.13345 1.93100 2.22968 2.12247 2.03766 2.12591 2.11958 2.11610 2.04352 2.12357 1.88292 1.90290 1.90264 1.90153 1.90227 1.96968 2.15360 2.01674 2.11284 2.04222 2.12080 2.12016 1.93548 1.93758 1.91757 1.87071 1.89854 1.90283 -3.13844 0.00619 -0.01078 -2.07339 2.05257 -0.00769 -3.13931 0.01132 2.07481 -2.05227 -1.02126 1.09682 -3.11535 3.03771 -1.12739 0.94362 1.02247 3.11178 -1.09380 -3.03384 -0.94453 1.13308 -1.19496 2.99192 0.96367 2.87935 0.78305 -1.24521 -0.93958 -3.06560 1.14557 2.17612 0.05009 -2.02192 0.94023 -1.14382 3.06650 -2.17554 2.02359 -0.04927 0.01244 -3.13118 3.12609 -0.01752 3.13327 -0.00613 0.00039 -3.14043 -3.13255 0.00684 -0.00195 3.14093 0.95489 3.04951 -1.13169 -1.18429 0.91033 3.01232 3.04194 -1.14662 0.95536 -0.95750 1.12803 -3.05148 -3.04318 -0.95765 1.14603 1.18838 -3.00928 -0.90560 -0.69819 2.48364 1.37388 -1.72748 -2.88724 0.29459 -3.09786 0.06117 0.00356 -3.12059 3.09177 -0.05094 -0.00927 3.13121 -3.13462 0.00360 -0.01098 3.12724 0.00739 3.14046 -3.13309 -0.00003 0.00099 3.13332 -3.13775 -0.00542 3.13047 -0.00262 -0.00016 -3.13325 0.00388 -3.13932 -3.13852 0.00146 2.06081 -2.14472 -0.03860 -1.08001 0.99765 3.10377 -0.00308 3.14012 3.13716 -0.00282 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000120 0.000021 0.004376 0.000979 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.478612e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 14 14 15 15 16 17 18 19 19 20 20 21 21 22 23 23 23 16 20 17 20 7 8 11 9 10 13 13 19 13 21 9 24 25 10 26 27 28 29 30 31 12 32 33 14 15 16 34 18 35 17 18 36 22 23 37 38 22 39 40 41 42 43 1.4195 1.4868 1.4186 1.4881 1.4858 1.4842 1.4818 1.4744 1.4742 1.3799 1.3838 1.362 1.3827 1.3596 1.5406 1.1198 1.1044 1.5416 1.1062 1.1199 1.1001 1.1091 1.1092 1.1002 1.5263 1.1093 1.12 1.4268 1.4156 1.3937 1.093 1.4239 1.0961 1.4119 1.3955 1.0929 1.4227 1.5131 1.1038 1.104 1.4116 1.0965 1.0926 1.1061 1.1057 1.1008 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 16 17 7 7 8 9 9 10 13 13 3 3 3 9 9 24 3 3 3 10 10 26 4 4 4 7 7 28 4 4 4 8 8 30 3 3 3 12 12 32 11 11 14 4 4 5 12 12 16 12 12 18 1 1 14 2 2 16 15 15 17 5 5 22 1 1 1 2 2 37 6 6 22 19 19 21 19 19 19 41 41 42 1 2 3 3 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 20 20 8 11 11 10 13 13 19 21 9 24 25 24 25 25 10 26 27 26 27 27 7 28 29 28 29 29 8 30 31 30 31 31 12 32 33 32 33 33 14 15 15 5 6 6 16 34 34 18 35 35 14 17 17 16 18 18 17 36 36 22 23 23 2 37 38 37 38 38 22 39 39 21 40 40 41 42 43 42 43 43 105.6711 105.4907 110.9471 112.8916 112.6143 114.5904 122.8245 122.5684 117.4413 115.7354 110.4928 111.2027 108.6941 109.1395 109.3367 107.9196 110.4905 108.762 111.6946 109.0829 108.7962 107.9481 110.0635 108.2807 109.0814 111.2594 108.9476 109.175 109.9957 109.0735 108.2563 108.9247 111.3278 109.2294 113.0616 106.7901 112.1619 109.1931 108.9536 106.4143 119.4025 120.3606 120.196 117.3047 117.5213 125.174 117.2612 120.0236 122.7072 121.9468 119.2478 118.8054 127.4382 110.3237 122.2379 110.6347 127.7564 121.6064 116.7495 121.81 121.4387 121.2484 117.0866 121.665 107.8758 109.0286 109.0142 108.9479 108.9874 112.8661 123.3913 115.5538 121.0547 117.0083 121.5142 121.4774 110.9004 111.0219 109.8784 107.187 108.7634 109.0131 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 20 20 16 16 16 20 20 17 17 17 8 8 8 11 11 11 7 7 7 11 11 11 7 7 7 8 8 8 10 10 10 13 13 13 9 9 9 13 13 13 9 9 10 10 19 19 13 13 21 21 13 13 3 3 3 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 3 3 32 32 33 33 11 11 15 15 11 11 14 14 12 12 34 34 12 12 35 35 1 1 14 14 2 2 16 16 5 5 23 23 5 5 5 22 22 22 6 6 39 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 19 21 21 21 16 16 20 20 20 17 17 20 20 20 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 19 19 13 13 21 21 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 18 18 18 18 22 22 22 22 23 23 23 23 23 23 22 22 22 14 17 2 37 38 16 18 1 37 38 9 24 25 9 24 25 10 26 27 10 26 27 12 32 33 12 32 33 7 28 29 7 28 29 8 30 31 8 30 31 5 6 5 6 4 6 22 23 4 5 22 39 4 28 29 4 28 29 4 28 29 4 30 31 4 30 31 4 30 31 14 15 14 15 14 15 16 34 16 34 18 35 18 35 1 17 1 17 17 36 17 36 2 18 2 18 15 36 15 36 21 40 21 40 41 42 43 41 42 43 19 40 19 -179.8338 0.3361 -0.5893 -118.7622 117.6227 -0.4248 -179.8559 0.6214 118.8461 -117.6078 -58.4809 62.8795 -178.4569 174.0327 -64.6069 54.0566 58.5484 178.2541 -62.7073 -173.814 -54.1083 64.9303 -68.438 171.451 55.2443 164.9583 44.8472 -71.3594 -53.8521 -175.6675 65.6278 124.6914 2.876 -115.8287 53.8825 -65.5236 175.7249 -124.6651 115.9287 -2.8228 0.6522 -179.4292 179.0806 -1.0008 179.5529 -0.3587 0.0234 -179.9422 -179.5018 0.4096 -0.133 179.9898 54.7108 174.7386 -64.8505 -67.8641 52.1637 172.5746 174.2999 -65.6723 54.7386 -54.8509 64.646 -174.8476 -174.3631 -54.8662 65.6403 68.1086 -172.3945 -51.8881 -40.0807 142.2417 78.6464 -99.0313 -165.5103 16.8121 -177.4925 3.5092 0.189 -178.8093 177.1436 -2.9254 -0.5155 179.4154 -179.598 0.2136 -0.6288 179.1829 0.4159 179.9304 -179.5153 -0.0008 0.0581 179.53 -179.7824 -0.3105 179.3657 -0.1507 -0.0092 -179.5256 0.2175 -179.877 -179.8185 0.087 118.0269 -122.9207 -2.2516 -61.9386 57.1139 177.7829 -0.1608 179.9336 179.7099 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.2074999999998 AuxInfo=1/0/N:23,15,18,22,21,7,8,9,10,14,11,20,19,12,17,16,13,6,5,3,4,2,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,10.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2/rA:43OONNN2N2CCCCCC3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3;s4s7;s4s8;s3;s11;s4s5s6;s12;s12;s1s14;s2s16;s15s17;s5;s1s2;s6;s19s21;s19;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s18;s20;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.373551 0.000000 5.280392 6.324927 0.000000 7.482398 8.680115 2.911310 0.000000 9.001469 9.759621 4.631133 2.393963 0.000000 9.688864 10.713735 4.624527 2.396685 2.450471 0.000000 5.579404 6.372845 1.500939 2.507479 3.617494 4.368937 0.000000 6.647931 7.775552 1.501757 2.508017 4.371262 3.607114 2.468545 0.000000 6.319468 7.411129 2.483994 1.492301 2.818102 3.738565 1.541412 2.909008 0.000000 7.274792 8.642027 2.482370 1.491750 3.736270 2.815813 2.906538 1.542425 2.462035 0.000000 5.000068 5.646299 1.501519 4.317085 5.736934 5.722703 2.472973 2.460866 3.828689 3.819860 0.000000 3.711185 4.136653 2.476982 5.246821 6.562144 6.951659 2.999526 3.797562 4.372352 4.951058 1.511039 0.000000 8.672635 9.654000 3.893440 1.402231 1.390002 1.391342 3.295679 3.293078 2.489471 2.487461 5.104327 6.133614 0.000000 2.483461 3.611459 2.934414 5.516414 7.096634 7.514299 3.500653 4.302671 4.537222 5.177033 2.523662 1.420825 6.623282 0.000000 4.127825 3.708411 3.639925 6.235641 7.168472 7.785254 3.813639 4.897269 5.281145 6.107071 2.514997 1.395738 6.940539 2.456791 0.000000 1.389622 2.307823 4.244426 6.682040 8.103323 8.755680 4.559847 5.656814 5.546241 6.473516 3.758478 2.372448 7.775538 1.374353 2.754862 0.000000 2.305413 1.390647 5.029867 7.502188 8.614350 9.446058 5.146650 6.463366 6.306059 7.415319 4.273093 2.762643 8.441895 2.453386 2.368213 1.427402 0.000000 3.608908 2.487256 4.827812 7.341762 8.219209 9.044340 4.870960 6.184000 6.224846 7.294625 3.833592 2.459379 8.102453 2.888683 1.414934 2.451278 1.375648 0.000000 10.309639 10.951300 5.850800 3.619666 1.358940 2.788980 4.871550 5.446569 4.176011 4.835198 6.852155 7.735806 2.351204 8.371235 8.235763 9.372287 9.799608 9.302966 0.000000 1.465394 1.465028 6.471574 8.690293 9.998750 10.874325 6.616447 7.895315 7.436028 8.588302 6.029280 4.593085 9.804749 3.630441 4.587124 2.281517 2.280479 3.631390 11.265059 0.000000 10.897370 11.787801 5.837544 3.611448 2.771929 1.354529 5.434334 4.857770 4.824831 4.169316 6.833012 8.055697 2.339295 8.714549 8.761411 9.924656 10.518395 10.019787 2.403733 12.028436 0.000000 11.232701 11.950088 6.412254 4.136479 2.417831 2.418243 5.696098 5.691856 5.053783 5.051799 7.380524 8.455259 2.741872 9.148531 9.013790 10.255552 10.731574 10.187902 1.410904 12.261549 1.399582 0.000000 10.885954 11.321160 6.863118 4.820458 2.431598 4.280088 5.677524 6.684506 5.037974 6.150173 7.776607 8.474221 3.706741 9.116657 8.800260 9.973237 10.259846 9.732853 1.491492 11.704673 3.789492 2.531343 0.000000 6.390473 6.864627 2.191683 2.833499 3.259170 4.138574 1.111138 2.800467 2.186296 3.372599 2.764128 3.427734 3.141046 4.252562 3.926860 5.255985 5.603337 5.064903 4.340288 7.304741 5.013972 5.148576 5.080413 0.000000 4.762922 5.411844 2.126153 3.458774 4.378548 5.430988 1.113129 3.420417 2.178116 3.894490 2.692391 2.604346 4.273916 2.950091 3.259783 3.767896 4.261491 4.083645 5.622051 5.683381 6.452991 6.587815 6.218660 1.787206 0.000000 6.720411 7.963522 2.128846 3.456700 5.429328 4.362151 3.420817 1.111470 3.896632 2.176011 2.676652 4.015429 4.267099 4.413619 5.183251 5.786208 6.667345 6.452986 6.461482 8.013759 5.604251 6.577719 7.745763 3.812665 4.238698 0.000000 7.419594 8.288701 2.194004 2.828155 4.135077 3.239318 2.799274 1.111552 3.369511 2.185092 2.757283 4.203173 3.131114 4.990551 5.069491 6.310424 6.930081 6.437839 5.020606 8.575453 4.318245 5.136845 6.263687 2.675345 3.812561 1.788297 0.000000 6.819134 7.720435 3.456434 2.152763 2.404295 4.036295 2.192976 3.923284 1.113934 3.433774 4.655721 5.041259 2.653601 5.238275 5.750453 6.082145 6.698016 6.580109 3.699535 7.803389 4.891116 4.809499 4.289266 2.501079 2.535880 4.958377 4.206486 0.000000 5.790840 7.170901 2.756683 2.105729 3.750838 4.495084 2.194245 3.316197 1.114642 2.718492 4.140409 4.483175 3.339757 4.292325 5.529018 5.229535 6.172287 6.334367 5.099819 6.982522 5.651617 5.954604 5.929409 3.111320 2.498819 4.105150 4.044658 1.792903 0.000000 6.829470 8.448667 2.750852 2.105089 4.491420 3.753188 3.308723 2.194633 2.715898 1.114737 4.127891 5.052051 3.338922 4.967823 6.328557 6.212216 7.311792 7.397389 5.660380 8.210042 5.097279 5.954392 6.912389 4.042637 4.096366 2.498963 3.110743 3.728187 2.494126 0.000000 8.312513 9.695647 3.455564 2.152864 4.033636 2.403581 3.922849 2.193713 3.434354 1.114050 4.644700 5.900748 2.652320 6.185513 7.032850 7.509594 8.447865 8.275990 4.903716 9.645064 3.698586 4.808244 6.331001 4.213387 4.958070 2.530794 2.501972 4.285814 3.729649 1.793454 0.000000 5.254856 6.058131 2.128068 4.872713 6.513270 6.121637 3.424640 2.618801 4.609695 4.047344 1.117130 2.140468 5.701842 2.867556 3.151734 4.111696 4.729476 4.387045 7.604323 6.343855 7.270813 7.983031 8.639050 3.760091 3.721170 2.346877 2.982254 5.544519 4.805182 4.256675 4.720290 0.000000 5.867278 6.162638 2.189391 4.573330 5.595064 5.602121 2.757275 2.792051 4.194293 4.217360 1.112940 2.172475 5.071221 3.453201 2.609875 4.543976 4.772839 4.024205 6.562112 6.751794 6.560744 7.034786 7.434364 2.581855 3.073893 3.129760 2.627205 4.883588 4.748092 4.765022 4.920423 1.784295 0.000000 2.827257 4.476462 2.700422 5.069707 6.921650 7.138035 3.480025 3.907070 4.229640 4.583134 2.735528 2.189469 6.302191 1.089315 3.442544 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1.119821 2.748614 2.181415 3.339926 2.796095 3.576598 3.600533 4.307766 4.255806 5.408561 5.883727 5.421576 5.061134 7.526106 5.635822 5.881924 5.832997 0.000000 4.844873 5.655757 2.116359 3.419628 4.681528 5.682439 1.104387 3.396047 2.172488 3.896180 2.668174 2.681746 4.508912 2.956038 3.482867 3.876572 4.476381 4.345581 5.993320 5.860663 6.782169 6.978713 6.620852 1.798528 0.000000 6.733590 7.987787 2.117228 3.419047 5.677995 4.679381 3.398558 1.106208 3.896649 2.171468 2.663716 3.999307 4.505012 4.410945 5.184108 5.793348 6.664639 6.446121 6.799982 8.041853 5.994264 6.982868 8.094293 3.756647 4.217695 0.000000 7.468643 8.425893 2.164673 2.781955 4.609956 3.865490 2.754205 1.119891 3.340057 2.177884 2.799740 4.269209 3.593051 5.016326 5.214745 6.376097 7.043309 6.583031 5.645855 8.676141 5.054293 5.879491 6.872440 2.581384 3.760130 1.800377 0.000000 6.830727 7.982025 3.446673 2.097999 2.294520 3.944427 2.193784 3.880389 1.100139 3.405840 4.654331 5.127634 2.570605 5.213073 6.020499 6.158445 6.925008 6.895474 3.591884 7.948399 4.786664 4.710033 4.201235 2.481970 2.563304 4.922307 4.117409 0.000000 5.640190 7.208949 2.767116 2.114955 3.519780 4.338664 2.170963 3.337214 1.109117 2.782159 4.103678 4.455726 3.191282 4.150929 5.624429 5.145753 6.190610 6.430465 4.844693 6.931035 5.447448 5.718909 5.664092 3.092528 2.461841 4.138581 4.041439 1.800555 0.000000 6.736484 8.468466 2.764968 2.114743 4.338187 3.517421 3.335741 2.171602 2.781188 1.109159 4.099210 5.029999 3.189176 4.885662 6.385236 6.162347 7.310839 7.443832 5.468723 8.176792 4.840761 5.723987 6.751803 4.039640 4.136391 2.460154 3.089858 3.771482 2.622827 0.000000 8.267631 9.761315 3.446667 2.097618 3.939660 2.290740 3.881657 2.195632 3.405781 1.100238 4.651174 5.918034 2.564964 6.148688 7.132685 7.504289 8.493826 8.369001 4.812299 9.657336 3.595717 4.717521 6.260102 4.118263 4.922196 2.562254 2.476896 4.187294 3.771951 1.801277 0.000000 5.399435 6.150938 2.091903 4.787561 6.901405 6.532737 3.397307 2.563746 4.578008 3.990511 1.109306 2.161841 6.018049 2.974197 3.128116 4.217043 4.784316 4.383204 8.140759 6.480232 7.826904 8.601581 9.215911 3.732565 3.704660 2.276253 2.956946 5.508870 4.770188 4.173476 4.675370 0.000000 5.911683 6.224849 2.168470 4.593241 6.279486 6.337959 2.737190 2.858363 4.198971 4.281116 1.119976 2.166690 5.655145 3.453675 2.631736 4.569042 4.808575 4.051864 7.463551 6.818418 7.503368 8.059697 8.369095 2.593106 2.984790 3.178970 2.736944 4.868626 4.716299 4.792237 4.988760 1.785234 0.000000 2.854781 4.513999 2.654680 4.824876 6.801803 7.062724 3.339684 3.843170 4.005088 4.438841 2.750744 2.188819 6.191540 1.092972 3.452572 2.187066 3.458614 3.979579 8.160086 4.241991 8.366594 8.913123 9.022627 4.317060 3.021452 3.920228 4.742743 4.860477 3.510892 4.023011 5.459684 3.038987 3.805909 0.000000 5.277828 4.681808 4.036111 6.596551 8.075374 8.541672 4.288307 5.103313 5.811509 6.445566 2.746945 2.172853 7.687593 3.451945 1.096059 3.873201 3.395014 2.175492 9.280685 5.692874 9.675647 10.068929 9.948166 4.223560 3.890534 5.326094 5.098371 6.297550 6.145313 6.779390 7.265456 3.289564 2.367585 4.350730 0.000000 4.498732 2.840489 5.879582 8.411045 9.794204 10.574741 5.980932 7.180512 7.342550 8.362386 4.756842 3.477517 9.565893 3.979575 2.205053 3.446354 2.175503 1.092860 11.042502 4.227950 11.723164 11.999392 11.527132 6.153458 5.202971 7.370435 7.390659 7.720000 7.404096 8.469170 9.308135 5.247405 4.744521 5.072402 2.528257 0.000000 2.121139 2.121225 7.091716 8.952766 10.270248 11.305875 7.068746 8.500881 7.671513 9.025104 6.787697 5.358509 10.160007 4.353847 5.343749 3.050049 3.047709 4.354020 11.561866 1.103834 12.469974 12.652180 11.925071 7.846348 6.107431 8.702963 9.228295 8.000854 7.071538 8.595186 10.107393 7.265030 7.459892 4.835048 6.358661 4.821041 0.000000 2.121111 2.121886 7.279896 9.476288 11.108892 11.795242 7.618036 8.586798 8.359077 9.261879 6.762213 5.349433 10.782875 4.344537 5.337488 3.041858 3.039329 4.347145 12.448753 1.104044 13.048724 13.413365 12.993644 8.416954 6.793240 8.556713 9.353965 8.889140 7.757728 8.773523 10.289306 6.970306 7.503341 4.831726 6.355201 4.817695 1.839693 0.000000 11.771956 13.183413 6.946796 4.440879 3.867795 2.082545 6.703647 5.859245 5.783266 4.763855 8.162519 9.420857 3.303610 9.747624 10.463859 11.036803 11.938393 11.711268 3.428140 13.111753 1.096455 2.188995 4.743023 6.511534 7.711644 6.416825 5.580530 5.831940 6.365294 5.400145 3.982707 8.387527 8.171378 9.117288 10.420221 12.550291 13.377878 13.868857 0.000000 12.371807 13.630809 7.917227 5.210200 3.418282 3.424597 7.197582 7.198524 6.132633 6.134261 9.159925 10.216478 3.830342 10.529630 11.118022 11.678420 12.475701 12.247647 2.200715 13.594384 2.190240 1.092616 2.810862 6.888425 8.016024 8.016827 6.883419 5.711998 6.774983 6.777600 5.714503 9.655871 9.073152 10.002403 11.067620 13.007449 13.676126 14.476323 2.547756 0.000000 11.542764 12.722759 8.052636 5.479140 3.178917 4.838508 6.950626 7.845813 5.740449 6.810759 9.317159 10.001291 4.363868 10.120390 10.806291 11.023931 11.763028 11.689083 2.169555 12.614932 4.207963 2.898889 1.106070 6.777396 7.427978 8.831226 7.734531 4.920809 6.209134 7.264193 6.846860 10.054263 9.312894 9.667557 10.901410 12.406179 12.471987 13.580035 5.020319 2.896731 0.000000 11.731606 12.645853 7.843696 5.517749 3.208818 4.840085 6.695645 7.607171 5.792001 6.839312 8.942160 9.711443 4.387001 10.076146 10.361088 11.021225 11.601204 11.318658 2.170830 12.744797 4.188583 2.869170 1.105738 6.242647 7.216405 8.634026 7.256372 4.953784 6.526759 7.522957 6.845665 9.709590 8.727547 9.768907 10.282879 11.938198 12.673271 13.741372 4.989325 2.842117 1.780121 0.000000 10.245820 11.216382 6.919467 4.733989 2.514210 4.787917 5.649676 6.959665 4.635685 6.184143 8.060856 8.621365 3.896059 8.816090 9.299617 9.649999 10.265483 10.128209 2.152673 11.225347 4.568710 3.461627 1.100816 5.402531 5.993375 8.024130 6.823122 3.655281 5.219339 6.705329 6.452364 8.910084 7.990863 8.504992 9.372918 10.784975 11.077727 12.232728 5.571506 3.867596 1.794013 1.796538 0.000000 0.6643521 0.0890355 0.0853874 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 255 255 255 255 256 MxSgAt= 43 MxSgA2= 43. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 81546 LenC2= 12803 LenP2D= 40101. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 5.32D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 254 254 254 255 255 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1027.55815139084 -1027.62638665547 -0.068235264634 -1027.82626719517 -0.199880539692 -1027.84757441552 -0.021307220351 -1027.87428169181 -0.026707276298 -1027.87591501658 -0.001633324770 -1027.87598244695 -0.000067430361 -1027.87600454015 -0.000022093208 -1027.87601369465 -0.000009154493 -1027.87601320581 0.000000488837 -1027.87601430375 -0.000001097938 -1027.87601445978 -0.000000156035 -1027.87601450422 -0.000000044436 -1027.87601450648 -0.000000002258 -1027.87601450670 -0.000000000224 -1027.87601450673 -0.000000000030 -1027.87601451 16 1.023354343491e+03 -6.059656705148e+03 2.176303033273e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441101. IVT= 240576 IEndB= 240576 NGot= 939524096 MDV= 270034116 LenX= 270034116 LenY= 269960775 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.85342899e-02 5.57245218e-02 -5.65235019e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000991347 0.001265269 0.016752486 -0.011852262 0.007098178 -0.009647049 0.006042461 -0.008882217 -0.014068518 0.000031689 -0.007433083 -0.019580449 -0.008900447 -0.004822774 0.007715079 -0.013250796 0.000684098 0.006908017 -0.008298849 0.002053884 0.009621250 -0.006672590 0.004050143 0.009626643 0.001907396 0.012919713 0.006851253 0.007317404 -0.004219284 0.012785806 0.000008448 -0.003365995 0.012400360 0.008559459 -0.006028304 0.000689986 0.012723752 0.002702847 0.003297535 0.005725694 -0.004183770 0.001879908 -0.001358025 0.000294046 -0.009221081 -0.003844793 0.001824571 -0.018177503 0.008527284 -0.004914628 0.014362171 0.000991581 -0.001312480 -0.007554801 -0.007771205 -0.001699013 0.002385669 -0.005069171 0.003279465 0.003113740 -0.001833800 -0.005430335 0.001952115 0.004582082 0.000785091 -0.001126136 -0.001530251 0.013115042 -0.005863404 0.002962830 -0.003282950 -0.002471733 0.003973057 -0.002818308 0.001265610 0.000545070 0.002712158 -0.000652993 0.001616717 0.001767883 -0.003792933 0.001256663 -0.009735447 0.001633061 0.000209214 -0.003202743 -0.005321338 -0.000376337 -0.000889197 -0.006132664 -0.003578821 0.008075855 -0.004724665 0.004619847 0.003523329 0.000204338 0.001528847 0.001753028 -0.002251850 0.001451918 -0.000355623 0.001395492 0.003488386 -0.002058905 -0.002530925 -0.002514109 0.001564132 -0.003886592 -0.006386856 0.003326041 0.003470380 -0.005684487 0.004413320 0.003439812 -0.000702867 0.000454434 -0.000220128 0.006590207 0.000579379 -0.003437664 0.004399870 0.000956328 0.000562194 0.002748023 -0.001268806 -0.003863695 -0.001190887 -0.003294374 0.002213215 0.019580449 0.006140434 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1027.88688388234 -1027.88702330306 -0.000139420715 -1027.88702303701 0.000000266047 -1027.88722394336 -0.000200906347 -1027.88722416005 -0.000000216691 -1027.88722452139 -0.000000361339 -1027.88722480471 -0.000000283319 -1027.88722482670 -0.000000021996 -1027.88722482711 -0.000000000404 -1027.88722482721 -0.000000000102 -1027.88722482729 -0.000000000077 -1027.88722483 11 1.023012321239e+03 -6.005323632630e+03 2.149322270299e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=679441101. IVT= 240576 IEndB= 240576 NGot= 939524096 MDV= 270034116 LenX= 270034116 LenY= 269960775 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 36585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.809417 -18.808968 -14.022412 -13.994135 -13.989452 -13.989005 -10.016891 -9.992066 -9.968115 -9.967738 -9.952870 -9.940269 -9.927520 -9.922585 -9.922340 -9.921489 -9.917959 -9.915636 -9.914462 -9.907583 -9.907251 -9.899892 -9.891434 -1.026233 -0.943180 -0.914578 -0.862435 -0.831263 -0.807326 -0.785858 -0.720094 -0.704349 -0.696824 -0.686300 -0.659625 -0.649008 -0.624900 -0.597125 -0.591470 -0.565356 -0.560952 -0.553318 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0.51183 0.27040 0.51199 0.27408 0.50593 0.22972 0.51252 0.26685 0.51179 0.29043 0.50684 0.20490 0.51558 0.24723 0.51133 0.23973 0.51481 0.24976 0.51474 0.24981 0.51709 0.24542 0.51238 0.25362 0.50627 0.26226 0.50668 0.26411 0.50740 0.24309 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O O N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.269971 -0.266226 -0.099144 -0.125387 -0.117696 -0.078862 -0.348263 -0.351677 -0.401338 -0.389472 -0.493932 0.507284 0.055864 -0.486106 -0.457863 0.204433 0.157197 -0.326298 0.237869 -0.202314 -0.282269 -0.321833 -0.775887 0.197323 0.230494 0.211101 0.188575 0.262979 0.217769 0.213927 0.264351 0.220636 0.197780 0.288268 0.237191 0.248935 0.235431 0.235446 0.237491 0.234000 0.231471 0.229212 0.249511 0.00000 8.81246983e-02 4.99514024e-02 -3.48404987e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2240 0.1270 -0.8856 0.9222 -121.5525 -128.7951 -134.0583 0.4690 -6.6864 1.8449 6.5828 -0.6598 -5.9230 0.4690 -6.6864 1.8449 83.1955 13.5807 -26.4011 -11.5163 70.8741 10.2592 -20.2142 -3.8633 0.4703 -28.7308 -12597.4548 -1436.8933 -834.1167 -116.8409 -510.4631 -68.9858 37.9711 46.7141 47.3598 -2428.1747 -2428.3751 -385.8224 96.4981 -58.7210 16.0561 0 -1027.8872248 7.172E-9 3.762E-5 4.8941235,-0.4905417,-4.4035818,0.3486878,-4.9711561,1.3716563 C01[X(C17H20N4O2)] 0.0881247 0.0499514 -0.348405 @ -0.000000911 0.000053977 0.000103600 -0.000102085 0.000076677 -0.000001877 -0.000026085 0.000049242 0.000101762 0.000059075 -0.000005779 0.000039974 0.000040632 0.000005989 0.000016104 -0.000079231 0.000010477 0.000039593 0.000016673 0.000037847 -0.000052713 0.000073224 -0.000071513 -0.000014123 -0.000016629 0.000042864 0.000018624 0.000004178 0.000030099 0.000033751 -0.000027442 -0.000012702 -0.000029125 0.000047789 -0.000022388 0.000045819 -0.000032993 -0.000057018 -0.000066881 0.000005753 0.000016396 -0.000004025 -0.000044121 0.000021302 -0.000019205 -0.000037636 -0.000051610 -0.000140125 0.000143166 -0.000056219 0.000075071 0.000009343 -0.000014142 -0.000031382 -0.000016587 -0.000022804 0.000029001 0.000006981 -0.000031488 -0.000038352 -0.000004906 -0.000001704 -0.000056174 -0.000017083 0.000001068 0.000036018 -0.000017397 0.000097759 -0.000025032 0.000002039 -0.000005714 0.000000214 -0.000027866 -0.000018337 0.000004190 -0.000025615 0.000005057 -0.000012173 -0.000001949 0.000005126 -0.000013090 0.000026060 -0.000012776 -0.000009514 -0.000001231 -0.000032996 -0.000005515 -0.000007985 0.000014578 -0.000030045 0.000031824 -0.000017440 -0.000038315 0.000004423 0.000006328 -0.000012348 0.000010804 0.000004354 -0.000014431 0.000010172 -0.000007793 -0.000006446 -0.000003823 0.000009113 -0.000009592 0.000008736 0.000001677 -0.000000427 -0.000006753 0.000000656 0.000009596 -0.000007206 -0.000004498 0.000011452 -0.000009840 0.000006056 0.000022592 -0.000004247 -0.000001508 0.000001325 0.000010735 -0.000022836 0.000003434 0.000002369 -0.000003347 0.000014335 0.000005647 -0.000022029 0.000024454 292.2074999999998 AuxInfo=1/0/N:23,15,18,22,21,7,8,9,10,14,11,20,19,12,17,16,13,6,5,3,4,2,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,10.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2/rA:43OONNN2N2CCCCCC3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3;s4s7;s4s8;s3;s11;s4s5s6;s12;s12;s1s14;s2s16;s15s17;s5;s1s2;s6;s19s21;s19;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s18;s20;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000198988 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C17H20N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 292.2074999999998 0 1 AuxInfo=1/0/N:23,15,18,22,21,7,8,9,10,14,11,20,19,12,17,16,13,6,5,3,4,2,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,10.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2/rA:43OONNN2N2CCCCCC3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3;s4s7;s4s8;s3;s11;s4s5s6;s12;s12;s1s14;s2s16;s15s17;s5;s1s2;s6;s19s21;s19;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s18;s20;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6330.inp" -scrdir="/scratch/" chk=000198988-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000198988 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000325 0.000078 0.101192 0.026299 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.693174e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1805.1018267106 270 632 270 83 83 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.2074999999998 AuxInfo=1/0/N:23,15,18,22,21,7,8,9,10,14,11,20,19,12,17,16,13,6,5,3,4,2,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,10.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2/rA:43OONNN2N2CCCCCC3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3;s4s7;s4s8;s3;s11;s4s5s6;s12;s12;s1s14;s2s16;s15s17;s5;s1s2;s6;s19s21;s19;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s18;s20;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.404844 0.000000 5.335126 6.443192 0.000000 7.377145 8.770262 2.866156 0.000000 9.019934 10.241353 4.932950 2.360289 0.000000 9.698430 11.108565 4.934649 2.362072 2.455906 0.000000 5.622091 6.578765 1.485756 2.470928 3.978960 4.676177 0.000000 6.655209 7.856634 1.484187 2.470628 4.671576 3.979930 2.446832 0.000000 6.265502 7.563909 2.486651 1.474361 2.813937 3.744122 1.540559 2.905842 0.000000 7.218691 8.712899 2.486196 1.474195 3.741223 2.812522 2.906479 1.541594 2.481108 0.000000 5.068011 5.729691 1.481830 4.286257 6.225474 6.226308 2.473078 2.467796 3.825235 3.822433 0.000000 3.769222 4.205424 2.509484 5.250644 7.054576 7.410004 3.081566 3.819747 4.417675 4.968372 1.526342 0.000000 8.677219 10.024191 4.163847 1.379894 1.383823 1.382737 3.593873 3.591340 2.506686 2.503485 5.514506 6.527301 0.000000 2.522439 3.651427 2.948116 5.411632 7.267409 7.684442 3.494279 4.291966 4.468970 5.125194 2.550261 1.426805 6.753502 0.000000 4.182774 3.763775 3.734875 6.384951 7.971833 8.494925 4.038924 4.984898 5.478710 6.219201 2.552975 1.415562 7.575776 2.463996 0.000000 1.419483 2.327577 4.303752 6.641036 8.337393 8.960567 4.638131 5.679590 5.555111 6.461545 3.810047 2.408306 7.954255 1.393719 2.777210 0.000000 2.323903 1.418623 5.118288 7.571601 9.129590 9.876475 5.327232 6.519980 6.435554 7.466230 4.326897 2.801397 8.836470 2.456671 2.400768 1.411885 0.000000 3.646704 2.526736 4.928374 7.496123 8.996098 9.703068 5.112596 6.266702 6.437186 7.399922 3.875465 2.482802 8.702455 2.886740 1.423886 2.450745 1.395531 0.000000 10.363382 11.559110 6.231491 3.594668 1.361963 2.809116 5.295279 5.833617 4.175884 4.849481 7.493376 8.373129 2.346703 8.625649 9.245320 9.689957 10.455386 10.282222 0.000000 1.486806 1.488090 6.570640 8.684110 10.200634 11.030739 6.750587 7.947141 7.490475 8.598366 6.118438 4.670437 9.956740 3.682705 4.656501 2.316394 2.313989 3.683763 11.528570 0.000000 10.942448 12.315486 6.222275 3.579262 2.771879 1.359649 5.818255 5.293044 4.828836 4.171874 7.485048 8.661794 2.322346 8.966058 9.685543 10.215141 11.096373 10.889632 2.416801 12.250952 0.000000 11.307241 12.586336 6.837617 4.117612 2.426840 2.440053 6.140029 6.143173 5.066066 5.070438 8.102271 9.151197 2.737759 9.447008 10.084469 10.606894 11.422909 11.215214 1.422748 12.543119 1.411608 0.000000 10.960368 12.020886 7.257946 4.813316 2.453800 4.321646 6.117885 7.071902 5.043664 6.180877 8.453319 9.170245 3.723018 9.403244 9.917146 10.336122 11.007979 10.840727 1.513104 12.014863 3.827311 2.563961 0.000000 6.506616 7.172415 2.159849 2.785324 3.869548 4.619837 1.119822 2.748615 2.181415 3.339927 2.796096 3.576598 3.600533 4.307766 4.255806 5.408561 5.883727 5.421577 5.061134 7.526106 5.635822 5.881924 5.832997 0.000000 4.844873 5.655757 2.116359 3.419629 4.681528 5.682438 1.104386 3.396047 2.172488 3.896181 2.668175 2.681746 4.508911 2.956038 3.482867 3.876572 4.476380 4.345581 5.993321 5.860663 6.782169 6.978713 6.620852 1.798528 0.000000 6.733590 7.987788 2.117228 3.419046 5.677995 4.679381 3.398559 1.106208 3.896648 2.171468 2.663717 3.999307 4.505012 4.410946 5.184108 5.793348 6.664639 6.446121 6.799982 8.041854 5.994263 6.982868 8.094292 3.756648 4.217695 0.000000 7.468644 8.425894 2.164674 2.781955 4.609956 3.865490 2.754206 1.119892 3.340057 2.177885 2.799741 4.269210 3.593051 5.016326 5.214746 6.376098 7.043310 6.583032 5.645855 8.676141 5.054292 5.879491 6.872440 2.581385 3.760131 1.800377 0.000000 6.830727 7.982025 3.446673 2.097999 2.294520 3.944427 2.193784 3.880389 1.100139 3.405840 4.654331 5.127633 2.570604 5.213073 6.020498 6.158445 6.925008 6.895474 3.591885 7.948398 4.786664 4.710032 4.201235 2.481970 2.563304 4.922307 4.117409 0.000000 5.640191 7.208948 2.767116 2.114956 3.519781 4.338663 2.170963 3.337214 1.109118 2.782159 4.103679 4.455726 3.191282 4.150929 5.624429 5.145753 6.190610 6.430465 4.844693 6.931034 5.447448 5.718910 5.664091 3.092528 2.461842 4.138582 4.041440 1.800555 0.000000 6.736485 8.468467 2.764968 2.114743 4.338187 3.517420 3.335741 2.171602 2.781188 1.109159 4.099210 5.030000 3.189176 4.885662 6.385237 6.162348 7.310839 7.443833 5.468723 8.176792 4.840761 5.723987 6.751803 4.039641 4.136391 2.460154 3.089859 3.771482 2.622828 0.000000 8.267631 9.761315 3.446668 2.097617 3.939660 2.290740 3.881658 2.195633 3.405781 1.100238 4.651175 5.918034 2.564964 6.148688 7.132685 7.504289 8.493826 8.369001 4.812299 9.657336 3.595717 4.717522 6.260102 4.118263 4.922197 2.562254 2.476896 4.187294 3.771951 1.801277 0.000000 5.399435 6.150939 2.091903 4.787561 6.901405 6.532736 3.397307 2.563745 4.578008 3.990511 1.109306 2.161842 6.018048 2.974197 3.128117 4.217043 4.784317 4.383205 8.140759 6.480232 7.826904 8.601581 9.215911 3.732565 3.704660 2.276253 2.956946 5.508870 4.770188 4.173476 4.675370 0.000000 5.911683 6.224849 2.168470 4.593241 6.279486 6.337959 2.737190 2.858363 4.198970 4.281117 1.119976 2.166690 5.655144 3.453675 2.631736 4.569042 4.808576 4.051864 7.463551 6.818418 7.503368 8.059697 8.369095 2.593106 2.984789 3.178970 2.736945 4.868625 4.716299 4.792237 4.988760 1.785235 0.000000 2.854781 4.513999 2.654679 4.824875 6.801802 7.062723 3.339683 3.843169 4.005087 4.438841 2.750744 2.188819 6.191540 1.092971 3.452572 2.187066 3.458613 3.979578 8.160085 4.241991 8.366594 8.913123 9.022626 4.317060 3.021451 3.920228 4.742743 4.860476 3.510892 4.023012 5.459684 3.038987 3.805909 0.000000 5.277828 4.681808 4.036112 6.596551 8.075374 8.541672 4.288307 5.103312 5.811509 6.445567 2.746945 2.172853 7.687593 3.451945 1.096060 3.873201 3.395014 2.175493 9.280685 5.692874 9.675648 10.068930 9.948166 4.223560 3.890535 5.326094 5.098372 6.297550 6.145314 6.779390 7.265457 3.289565 2.367586 4.350730 0.000000 4.498731 2.840489 5.879582 8.411046 9.794204 10.574741 5.980932 7.180512 7.342550 8.362387 4.756842 3.477517 9.565892 3.979575 2.205052 3.446354 2.175503 1.092860 11.042502 4.227950 11.723164 11.999393 11.527132 6.153458 5.202971 7.370436 7.390660 7.720001 7.404096 8.469171 9.308135 5.247406 4.744521 5.072401 2.528257 0.000000 2.121138 2.121224 7.091715 8.952766 10.270247 11.305874 7.068746 8.500881 7.671513 9.025104 6.787696 5.358508 10.160006 4.353847 5.343748 3.050049 3.047709 4.354019 11.561866 1.103833 12.469974 12.652179 11.925070 7.846348 6.107431 8.702963 9.228295 8.000854 7.071538 8.595186 10.107393 7.265030 7.459892 4.835048 6.358661 4.821041 0.000000 2.121111 2.121887 7.279895 9.476288 11.108892 11.795242 7.618035 8.586797 8.359077 9.261879 6.762213 5.349433 10.782874 4.344537 5.337487 3.041858 3.039329 4.347145 12.448753 1.104044 13.048724 13.413364 12.993643 8.416954 6.793240 8.556714 9.353966 8.889140 7.757728 8.773523 10.289306 6.970306 7.503341 4.831726 6.355201 4.817695 1.839693 0.000000 11.771957 13.183414 6.946797 4.440879 3.867795 2.082546 6.703648 5.859245 5.783266 4.763855 8.162520 9.420858 3.303611 9.747625 10.463860 11.036803 11.938393 11.711269 3.428140 13.111753 1.096456 2.188996 4.743024 6.511535 7.711644 6.416825 5.580530 5.831940 6.365295 5.400145 3.982707 8.387527 8.171378 9.117288 10.420221 12.550292 13.377879 13.868858 0.000000 12.371807 13.630809 7.917228 5.210200 3.418282 3.424597 7.197583 7.198524 6.132633 6.134261 9.159925 10.216479 3.830342 10.529630 11.118023 11.678420 12.475701 12.247647 2.200715 13.594384 2.190240 1.092616 2.810863 6.888425 8.016024 8.016827 6.883418 5.711998 6.774983 6.777600 5.714502 9.655871 9.073152 10.002403 11.067621 13.007449 13.676125 14.476323 2.547756 0.000000 11.542764 12.722758 8.052636 5.479140 3.178916 4.838508 6.950626 7.845813 5.740448 6.810758 9.317159 10.001291 4.363868 10.120390 10.806291 11.023931 11.763028 11.689083 2.169554 12.614931 4.207963 2.898888 1.106069 6.777395 7.427977 8.831225 7.734531 4.920809 6.209133 7.264193 6.846860 10.054263 9.312894 9.667556 10.901410 12.406179 12.471987 13.580034 5.020319 2.896731 0.000000 11.731607 12.645853 7.843697 5.517750 3.208818 4.840085 6.695645 7.607172 5.792002 6.839312 8.942161 9.711443 4.387001 10.076147 10.361088 11.021225 11.601204 11.318659 2.170830 12.744797 4.188583 2.869169 1.105739 6.242646 7.216406 8.634026 7.256372 4.953785 6.526759 7.522957 6.845666 9.709590 8.727547 9.768907 10.282879 11.938198 12.673271 13.741372 4.989325 2.842118 1.780121 0.000000 10.245820 11.216382 6.919468 4.733990 2.514210 4.787917 5.649676 6.959665 4.635685 6.184143 8.060857 8.621365 3.896059 8.816090 9.299618 9.650000 10.265483 10.128210 2.152673 11.225347 4.568710 3.461627 1.100815 5.402532 5.993375 8.024131 6.823123 3.655282 5.219339 6.705330 6.452365 8.910084 7.990863 8.504992 9.372919 10.784976 11.077727 12.232729 5.571506 3.867596 1.794012 1.796539 0.000000 C17H20N4O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.2074999999998 AuxInfo=1/0/N:23,15,18,22,21,7,8,9,10,14,11,20,19,12,17,16,13,6,5,3,4,2,1/E:(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,10.3,13.3,14.3,15.3,16.3,17.3,18.2,19.2/rA:43OONNN2N2CCCCCC3C3C3C3C3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s3;s4s7;s4s8;s3;s11;s4s5s6;s12;s12;s1s14;s2s16;s15s17;s5;s1s2;s6;s19s21;s19;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s14;s15;s18;s20;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6643522 0.0890355 0.0853874 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 81546 LenC2= 12803 LenP2D= 40101. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 270 RedAO= T EigKep= 5.32D-04 NBF= 270 NBsUse= 270 1.00D-06 EigRej= -1.00D+00 NBFU= 270 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 253 254 254 254 255 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1027.58413666923 -1027.65162586559 -0.067489196361 -1027.84300512364 -0.191379258049 -1027.85538911048 -0.012383986841 -1027.88536450626 -0.029975395779 -1027.88706651586 -0.001702009605 -1027.88713127036 -0.000064754491 -1027.88715033090 -0.000019060546 -1027.88716493791 -0.000014607010 -1027.88716723359 -0.000002295684 -1027.88716619810 0.000001035495 -1027.88716881136 -0.000002613264 -1027.88716886568 -0.000000054320 -1027.88716886759 -0.000000001904 -1027.88716886798 -0.000000000396 -1027.88716886804 -0.000000000058 -1027.88716887 16 1.023012687695e+03 -6.005323811225e+03 2.149322127951e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 241024 IEndB= 241024 NGot= 402653184 MDV= 402501971 LenX= 402501971 LenY= 402428630 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652480 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 132 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.55D-14 1.00D-09 XBig12= 5.22D+02 9.44D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.55D-14 1.00D-09 XBig12= 1.65D+02 1.96D+00. 129 vectors produced by pass 2 Test12= 1.55D-14 1.00D-09 XBig12= 6.92D-01 7.13D-02. 129 vectors produced by pass 3 Test12= 1.55D-14 1.00D-09 XBig12= 4.91D-04 2.17D-03. 87 vectors produced by pass 4 Test12= 1.55D-14 1.00D-09 XBig12= 6.95D-08 2.30D-05. 9 vectors produced by pass 5 Test12= 1.55D-14 1.00D-09 XBig12= 5.85D-12 2.10D-07. 3 vectors produced by pass 6 Test12= 1.55D-14 1.00D-09 XBig12= 1.53D-15 4.00D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 615 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 224.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 315.801 15.524 188.050 -10.751 0.015 168.577 497.887 50.940 346.150 -22.540 1.894 335.980 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5681.300S Fri Nov 3 00:25:27 2017 -18.80941 -18.80897 -14.02240 -13.99412 -13.98946 -13.98901 -10.01689 -9.99207 -9.96812 -9.96774 -9.95287 -9.94028 -9.92752 -9.92258 -9.92234 -9.92149 -9.91795 -9.91564 -9.91446 -9.90758 -9.90726 -9.89990 -9.89143 -1.02624 -0.94318 -0.91458 -0.86243 -0.83126 -0.80733 -0.78585 -0.72009 -0.70435 -0.69682 -0.68630 -0.65963 -0.64901 -0.62490 -0.59713 -0.59147 -0.56536 -0.56095 -0.55332 -0.53690 -0.50674 -0.47514 -0.46784 -0.46155 -0.45991 -0.45787 -0.44523 -0.42781 -0.42037 -0.41138 -0.40962 -0.40673 -0.39802 -0.39297 -0.38387 -0.37711 -0.37272 -0.36283 -0.35967 -0.35327 -0.34935 -0.34586 -0.33409 -0.33205 -0.32453 -0.31570 -0.31365 -0.31321 -0.31107 -0.30703 -0.29916 -0.27020 -0.26846 -0.25799 -0.24438 -0.21877 -0.18719 -0.18213 -0.18076 -0.16867 -0.05911 -0.03871 -0.03200 -0.02768 0.02703 0.05230 0.07119 0.07773 0.08191 0.09049 0.09480 0.10107 0.10282 0.10399 0.10870 0.11711 0.12120 0.12600 0.12916 0.13284 0.13898 0.14231 0.14614 0.14971 0.15803 0.16491 0.16705 0.16779 0.17337 0.17856 0.18225 0.18459 0.18836 0.18971 0.19392 0.20149 0.20467 0.20754 0.21281 0.21954 0.22590 0.23133 0.23552 0.24027 0.24337 0.24633 0.25237 0.26518 0.27058 0.27996 0.28454 0.29239 0.29623 0.29787 0.29878 0.30929 0.31146 0.31564 0.32065 0.32832 0.33216 0.33816 0.34784 0.35236 0.35574 0.35854 0.36625 0.36901 0.37291 0.37717 0.38448 0.39119 0.39316 0.39723 0.40622 0.41067 0.41499 0.42028 0.42096 0.42711 0.43552 0.44197 0.44723 0.46716 0.47225 0.47909 0.48294 0.49397 0.50302 0.50967 0.52339 0.53943 0.54376 0.56224 0.57802 0.58117 0.59698 0.61694 0.62127 0.64251 0.64839 0.66295 0.67342 0.69233 0.71293 0.71852 0.72578 0.74559 0.75674 0.76004 0.76682 0.78337 0.79827 0.81218 0.81841 0.82429 0.83344 0.86679 0.86953 0.87741 0.88110 0.90005 0.90402 0.92254 0.92921 0.94055 0.95909 0.96778 0.97387 0.98252 0.99906 1.00596 1.03008 1.04678 1.05465 1.06313 1.06587 1.08019 1.08286 1.09152 1.10052 1.12986 1.14645 1.15452 1.16764 1.17976 1.18942 1.19846 1.20973 1.21842 1.22380 1.26535 1.28122 1.32493 1.36207 1.36937 1.42051 1.43733 1.46754 1.51487 1.53057 1.55000 1.74679 1.75353 22.30102 22.36985 22.45161 22.45622 22.51116 22.52339 22.53235 22.56876 22.57997 22.60525 22.62552 22.63054 22.66719 22.67273 22.69142 22.71285 22.77907 31.49530 31.53641 31.55632 31.56452 41.53119 41.54375 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O O N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.269967 -0.266242 -0.099010 -0.125168 -0.117559 -0.078691 -0.347926 -0.351833 -0.401725 -0.389468 -0.494066 0.507492 0.055352 -0.486245 -0.457783 0.204441 0.157242 -0.326426 0.237997 -0.202276 -0.282284 -0.321831 -0.775890 0.197240 0.230430 0.211120 0.188569 0.263034 0.217840 0.213947 0.264341 0.220638 0.197778 0.288254 0.237175 0.248973 0.235433 0.235423 0.237487 0.234006 0.231467 0.229206 0.249503 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O N N N N C C C C C C C C C C C C C C C C C -0.269967 -0.266242 -0.099010 -0.125168 -0.117559 -0.078691 0.079744 0.047857 0.079149 0.088820 -0.075650 0.507492 0.055352 -0.197990 -0.220608 0.204441 0.157242 -0.077453 0.237997 0.268581 -0.044797 -0.087824 -0.065714 0.00000 -8.91808650e-02 8.86832446e-02 3.40365427e-01 3.15800794e+02 1.55238464e+01 1.88050374e+02 -1.07510083e+01 1.46771660e-02 1.68577026e+02 -57.4654 -45.2933 -8.3096 -3.9920 -0.0011 -0.0009 -0.0006 6.6270 17.0383 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -57.4607 -45.2836 16.5480 26.7913 29.6054 43.3428 68.4636 116.3373 133.1318 154.4298 166.2803 203.0741 220.6475 226.5413 259.4247 284.0789 304.4674 328.3377 343.3279 363.5744 408.1323 421.2058 428.5224 446.5205 464.9768 498.0348 515.9988 537.6830 554.9320 586.3137 605.6337 608.3516 629.7032 678.5648 708.4104 715.8889 752.4149 765.5075 778.3843 780.9199 812.0954 812.7241 841.0030 843.0578 845.3457 892.3744 913.5591 920.3441 929.9798 939.4160 962.2266 967.5380 978.7744 998.1087 1003.5350 1013.4114 1044.6623 1052.2232 1056.4206 1065.4910 1065.5926 1084.8176 1107.9476 1119.3411 1123.9020 1140.0293 1141.6289 1169.7598 1186.0436 1198.3207 1227.0116 1243.4078 1249.8110 1260.1056 1264.8536 1272.4666 1287.4239 1294.8701 1325.4271 1330.3455 1336.4961 1358.2628 1363.5159 1365.3554 1377.4948 1387.1828 1410.0957 1412.3169 1439.9495 1454.2295 1457.0693 1460.9359 1462.0924 1464.8779 1466.5155 1473.6628 1478.0758 1487.4288 1512.2201 1536.8887 1563.2611 1610.7337 1630.5883 2848.8094 2856.5998 2868.9594 2974.2831 2977.0721 2983.8671 2985.2563 3009.2069 3028.6773 3048.9540 3065.1396 3085.6002 3103.5644 3104.7061 3116.9968 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